2-[[7-(5-Ethyl-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 91f69768-f783-4922-b4e5-e00e05e8f3e5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: 2-[[7-(5-ethyl-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CCC(CCC(C)C1CCCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
• SMILES (Isomeric): CCC(CCC(C)C1CCCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
• InChI: InChI=1S/C36H62O6/c1-7-23(21(2)3)12-11-22(4)27-9-8-10-28-26-14-13-24-19-25(15-17-35(24,5)29(26)16-18-36(27,28)6)41-34-33(40)32(39)31(38)30(20-37)42-34/h13,21-23,25-34,37-40H,7-12,14-20H2,1-6H3
• InChI Key: HYOBVQFZCVABOS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₂O₆
• Molecular Weight: 590.90 g/mol
• Exact Mass: 590.45463969 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 8.30
• Atomic LogP (AlogP): 6.24
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8702	87.02%
Caco-2	-	0.8406	84.06%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7727	77.27%
OATP2B1 inhibitior	-	0.5772	57.72%
OATP1B1 inhibitior	+	0.8877	88.77%
OATP1B3 inhibitior	-	0.2933	29.33%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6904	69.04%
P-glycoprotein inhibitior	+	0.6617	66.17%
P-glycoprotein substrate	+	0.5217	52.17%
CYP3A4 substrate	+	0.7212	72.12%
CYP2C9 substrate	-	0.8025	80.25%
CYP2D6 substrate	-	0.8264	82.64%
CYP3A4 inhibition	-	0.7338	73.38%
CYP2C9 inhibition	-	0.7849	78.49%
CYP2C19 inhibition	-	0.8036	80.36%
CYP2D6 inhibition	-	0.9204	92.04%
CYP1A2 inhibition	-	0.7777	77.77%
CYP2C8 inhibition	+	0.5731	57.31%
CYP inhibitory promiscuity	-	0.7741	77.41%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6975	69.75%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9358	93.58%
Skin irritation	-	0.6311	63.11%
Skin corrosion	-	0.9495	94.95%
Ames mutagenesis	-	0.8370	83.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6451	64.51%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.8307	83.07%
skin sensitisation	-	0.8843	88.43%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.8661	86.61%
Acute Oral Toxicity (c)	III	0.7504	75.04%
Estrogen receptor binding	+	0.7412	74.12%
Androgen receptor binding	+	0.7410	74.10%
Thyroid receptor binding	-	0.5975	59.75%
Glucocorticoid receptor binding	-	0.4631	46.31%
Aromatase binding	+	0.5634	56.34%
PPAR gamma	+	0.5466	54.66%
Honey bee toxicity	-	0.7442	74.42%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6050	60.50%
Fish aquatic toxicity	+	0.9746	97.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.20%	97.25%
CHEMBL220	P22303	Acetylcholinesterase	98.04%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.20%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.38%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	95.63%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.51%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.32%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.37%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.42%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	90.23%	98.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.92%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.67%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.40%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.99%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.12%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.03%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.30%	94.08%
CHEMBL1977	P11473	Vitamin D receptor	82.10%	99.43%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.86%	92.62%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.50%	89.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.20%	90.71%

Plants that contains it

• Dryopteris crassirhizoma
• Ferula persica

Cross-Links

• PubChem: 162864733
• LOTUS: LTS0240127
• wikiData: Q105035394